(1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

C17H18O5S — CID 57409171

IUPAC(1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@]1(O)CC(/C=C/c2cc3ccccc3s2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C17H18O5S/c18-13-9-17(22,16(20)21)8-11(15(13)19)5-6-12-7-10-3-1-2-4-14(10)23-12/h1-7,11,13,15,18-19,22H,8-9H2,(H,20,21)/b6-5+/t11?,13-,15-,17+/m1/s1
InChIKeyPOKNGOIKFMQLOE-PFMVLINTSA-N
MW334.39 g/mol
LogP1.86
Rot. Bonds3

About (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

(1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 57409171) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID57409171
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@]1(O)CC(/C=C/c2cc3ccccc3s2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C17H18O5S/c18-13-9-17(22,16(20)21)8-11(15(13)19)5-6-12-7-10-3-1-2-4-14(10)23-12/h1-7,11,13,15,18-19,22H,8-9H2,(H,20,21)/b6-5+/t11?,13-,15-,17+/m1/s1
InChIKeyPOKNGOIKFMQLOE-PFMVLINTSA-N
XLogP1.86
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid (CID 57409171) is (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid is O=C(O)[C@]1(O)CC(/C=C/c2cc3ccccc3s2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is POKNGOIKFMQLOE-PFMVLINTSA-N. The full InChI is InChI=1S/C17H18O5S/c18-13-9-17(22,16(20)21)8-11(15(13)19)5-6-12-7-10-3-1-2-4-14(10)23-12/h1-7,11,13,15,18-19,22H,8-9H2,(H,20,21)/b6-5+/t11?,13-,15-,17+/m1/s1.
What are the key properties of (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
(1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 334.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 57409171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).